Publikationen von Serena DeBeer
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Zeitschriftenartikel (37)
2015
Zeitschriftenartikel
Bjornsson, R.; Neese, F.; ; ; DeBeer, S. The discovery of Mo(III) in FeMoco: reuniting enzyme and model chemistry. Journal of Biological Inorganic Chemistry 2015, 20, 447–460.
Zeitschriftenartikel
Krewald, V.; Retegan, M.; Cox, N.; ; Lubitz, W.; DeBeer, S.; Neese, F.; Pantazis, D. A. Metal oxidation states in biological water splitting. Chemical Science 2015, 6, 1676–1695.
Zeitschriftenartikel
Bjornsson, R.; Delgado-Jaime, M. U.; Lima, F. A.; ; ; Weyhermüller, T.; ; Neese, F.; DeBeer, S. Molybdenum L‐Edge XAS Spectra of MoFe Nitrogenase. Zeitschrift für anorganische und allgemeine Chemie 2015, 641, 65–71.
2014
Zeitschriftenartikel
Maganas, D.; ; ; ; DeBeer, S.; Schlögl, R.; Neese, F. Combined Experimental and Ab Initio Multireference Configuration Interaction Study of the Resonant Inelastic X-ray Scattering Spectrum of CO2. The Journal of Physical Chemistry C 2014, 118, 20163–20175.
Zeitschriftenartikel
Bjornsson, R.; Lima, F. A.; ; Weyhermüller, T.; ; Bill, E.; ; Neese, F.; DeBeer, S. Identification of a spin-coupled Mo(III) in the nitrogenase iron–molybdenum cofactor. Chemical Science 2014, 5, 3096–3103.
Zeitschriftenartikel
Maganas, D.; DeBeer, S.; Neese, F. Restricted Open-Shell Configuration Interaction Cluster Calculations of the L-Edge X-ray Absorption Study of TiO2 and CaF2 Solids. Inorganic Chemistry 2014, 53, 6374–6385.
Zeitschriftenartikel
Pollock, C. J.; Delgado-Jaime, M. U.; Atanasov, M.; Neese, F.; DeBeer, S. Kβ Mainline X-ray Emission Spectroscopy as an Experimental Probe of Metal–Ligand Covalency. Journal of the American Chemical Society 2014, 136, 9453–9463.
Zeitschriftenartikel
Maganas, D.; Roemelt, M.; Weyhermüller, T.; ; ; ; DeBeer, S.; Schlögl, R.; Neese, F. L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz. Physical Chemistry Chemical Physics 2014, 16, 264–276.
2013
Zeitschriftenartikel
Lima, F. A.; Bjornsson, R.; Weyhermüller, T.; ; ; Neese, F.; DeBeer, S. High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory. Physical Chemistry Chemical Physics 2013, 15, 20911–20920.
Zeitschriftenartikel
Krewald, V.; ; ; Pollock, C. J.; ; Beckwith, M. A.; ; ; ; Neese, F.; DeBeer, S. The Protonation States of Oxo-Bridged MnIV Dimers Resolved by Experimental and Computational Mn K Pre-Edge X-ray Absorption Spectroscopy. Inorganic Chemistry 2013, 52, 12904–12914.
Zeitschriftenartikel
Krewald, V.; ; Beckwith, M. A.; Delgado-Jaime, M. U.; ; ; ; ; ; Neese, F.; ; ; DeBeer, S.; ; Experimental and Computational X-ray Emission Spectroscopy as a Direct Probe of Protonation States in Oxo-Bridged MnIV Dimers Relevant to Redox-Active Metalloproteins. Inorganic Chemistry 2013, 52, 12915–12922.
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Zeitschriftenartikel
Roemelt, M.; Maganas, D.; DeBeer, S.; Neese, F. A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy. The Journal of Chemical Physics 2013, 138, 204101.
2012
Zeitschriftenartikel
DeBeer, S.; ; ; Neese, F.; Outer-Sphere Contributions to the Electronic Structure of Type Zero Copper Proteins. Journal of the American Chemical Society 2012, 134, 8241–8253.
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Zeitschriftenartikel
Roemelt, M.; Beckwith, M. A.; ; ; Neese, F.; DeBeer, S. Manganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal–Ligand Interactions in Coordination Compounds. Inorganic Chemistry 2012, 51, 680–687.
2011
Zeitschriftenartikel
Roemelt, M.; ; ; ; Neese, F.; ; DeBeer, S. X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor. Science 2011, 334, 974–977.
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Zeitschriftenartikel
Neese, F.; DeBeer, S. Prediction of high-valent iron K-edge absorption spectra by time-dependent Density Functional Theory. Dalton Transactions 2011, 40, 11070–11079.
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Zeitschriftenartikel
Beckwith, M. A.; Roemelt, M.; ; ; ; ; ; Neese, F.; DeBeer, S. Manganese Kβ X-ray Emission Spectroscopy As a Probe of Metal–Ligand Interactions. Inorganic Chemistry 2011, 50, 8397–8409.
Buchkapitel (1)
2012
Buchkapitel
DeBeer, S.; van Gastel, M.; Bill, E.; Ye, S.; Petrenko, T.; Pantazis, D. A.; Neese, F. 4.5 Challenges in Molecular Energy Research. In Chemical Energy Storage; Schlögl, R., Hrsg.; Schlögl, R., Hrsg.; Walter De Gruyter: Berlin, 2012.